==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-OCT-04 1XRF . COMPND 2 MOLECULE: DIHYDROOROTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR P.D.MARTIN,C.PURCAREA,P.ZHANG,A.VAISHNAV,S.SADECKI,H.I.GUY-E . 363 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15577.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 43 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 26 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 24.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 1 1 1 0 3 0 1 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 0 0 4 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 0 A W 0 0 244 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 132.8 15.7 56.6 32.7 2 1 A M - 0 0 155 1,-0.1 42,-0.1 43,-0.0 3,-0.1 -0.973 360.0-170.4-121.2 137.1 12.4 54.8 31.9 3 2 A L + 0 0 74 40,-0.4 26,-3.1 -2,-0.4 2,-0.4 0.681 62.6 42.6-101.3 -24.6 10.9 52.8 34.7 4 3 A K E -Ab 28 44A 49 39,-0.5 41,-2.6 24,-0.2 2,-0.4 -0.966 52.9-173.3-136.4 145.8 8.2 50.8 33.1 5 4 A L E -Ab 27 45A 14 22,-2.5 22,-3.1 -2,-0.4 2,-0.5 -1.000 8.5-158.0-136.4 132.6 7.6 48.8 29.9 6 5 A I E -Ab 26 46A 0 39,-2.8 41,-3.0 -2,-0.4 2,-0.8 -0.968 5.2-158.1-113.2 126.8 4.4 47.3 28.6 7 6 A V E -Ab 25 47A 1 18,-2.8 18,-2.3 -2,-0.5 2,-0.3 -0.886 30.7-169.7 -96.7 108.7 4.6 44.5 26.1 8 7 A K E + b 0 48A 32 39,-2.6 41,-3.0 -2,-0.8 42,-0.2 -0.759 47.3 9.3-109.1 150.5 1.2 44.8 24.5 9 8 A N S S+ 0 0 76 -2,-0.3 42,-0.6 1,-0.2 43,-0.2 0.484 86.8 133.5 73.4 5.7 -0.9 42.7 22.1 10 9 A G - 0 0 1 13,-0.5 13,-1.0 40,-0.2 2,-0.8 -0.310 63.9-112.9 -84.0 165.0 1.3 39.6 22.1 11 10 A Y E -Ef 22 53B 81 41,-2.8 43,-2.5 38,-0.3 2,-0.4 -0.913 39.0-153.3 -96.0 103.0 0.5 35.9 22.5 12 11 A V E -Ef 21 54B 0 9,-2.8 9,-2.2 -2,-0.8 2,-0.5 -0.700 16.2-177.8 -84.9 130.3 2.1 35.1 25.8 13 12 A I E +E 20 0B 1 41,-2.6 7,-0.2 -2,-0.4 -2,-0.0 -0.978 11.7 162.6-128.1 113.7 3.3 31.5 26.5 14 13 A D E > > -E 19 0B 0 5,-2.8 5,-1.9 -2,-0.5 3,-1.8 -0.796 9.7-178.6-128.3 87.5 4.8 30.7 29.9 15 14 A P G > 5S+ 0 0 14 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.795 76.6 68.8 -60.3 -29.1 4.8 26.9 30.3 16 15 A S G 3 5S+ 0 0 23 293,-0.4 294,-0.1 1,-0.3 293,-0.0 0.702 113.9 31.5 -59.6 -24.9 6.3 26.9 33.8 17 16 A Q G < 5S- 0 0 82 -3,-1.8 -1,-0.3 2,-0.2 3,-0.1 0.252 109.5-118.1-114.5 5.6 2.9 28.5 34.9 18 17 A N T < 5 + 0 0 124 -3,-1.5 2,-0.5 -4,-0.3 -2,-0.1 0.894 66.9 148.5 53.2 43.2 0.7 26.8 32.4 19 18 A L E < +E 14 0B 39 -5,-1.9 -5,-2.8 2,-0.0 2,-0.3 -0.903 12.2 148.4-114.0 130.7 -0.1 30.3 31.1 20 19 A E E +E 13 0B 86 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.895 21.3 78.2-161.6 139.5 -0.9 31.0 27.6 21 20 A G E S-E 12 0B 12 -9,-2.2 -9,-2.8 -2,-0.3 2,-1.2 -0.903 81.7 -42.1 153.2-180.0 -3.1 33.5 25.8 22 21 A E E S+E 11 0B 145 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.649 77.3 144.5 -79.6 100.3 -3.4 37.1 24.5 23 22 A F - 0 0 46 -2,-1.2 -13,-0.5 -13,-1.0 2,-0.3 -0.933 45.5-128.9-136.7 148.3 -2.1 39.0 27.4 24 23 A D E - C 0 36A 5 12,-3.1 12,-1.8 -2,-0.3 2,-0.5 -0.753 20.7-144.1 -86.5 153.6 -0.1 42.2 28.1 25 24 A I E -AC 7 35A 1 -18,-2.3 -18,-2.8 -2,-0.3 2,-0.5 -0.987 4.0-155.8-123.3 127.1 3.0 42.2 30.3 26 25 A L E -AC 6 34A 6 8,-3.1 7,-2.8 -2,-0.5 8,-1.4 -0.893 9.7-168.8 -98.3 119.2 3.9 45.0 32.6 27 26 A V E -AC 5 32A 3 -22,-3.1 -22,-2.5 -2,-0.5 2,-0.4 -0.951 4.6-173.5-108.6 129.7 7.7 45.2 33.4 28 27 A E E > -AC 4 31A 48 3,-2.7 3,-1.7 -2,-0.5 -24,-0.2 -0.981 65.9 -18.5-126.1 125.5 8.7 47.6 36.2 29 28 A N T 3 S- 0 0 125 -26,-3.1 -25,-0.1 -2,-0.4 -1,-0.1 0.876 128.3 -48.4 51.6 40.9 12.2 48.4 37.2 30 29 A G T 3 S+ 0 0 20 -27,-0.2 287,-2.7 1,-0.2 2,-0.3 0.404 119.8 92.8 88.0 -2.9 13.6 45.3 35.5 31 30 A K E < S-CD 28 316A 122 -3,-1.7 -3,-2.7 285,-0.3 2,-0.4 -0.884 83.0 -99.2-125.2 153.9 11.1 42.7 37.0 32 31 A I E +C 27 0A 3 283,-2.9 282,-3.1 280,-0.3 -5,-0.2 -0.558 42.0 171.8 -74.2 126.9 7.7 41.3 35.8 33 32 A K E - 0 0 107 -7,-2.8 2,-0.3 -2,-0.4 -6,-0.2 0.784 55.9 -3.5-106.5 -41.4 5.0 43.2 37.6 34 33 A K E -C 26 0A 102 -8,-1.4 -8,-3.1 278,-0.1 2,-0.4 -0.979 43.9-161.6-159.8 143.1 1.7 42.1 36.0 35 34 A I E +C 25 0A 37 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.991 37.9 134.2-125.7 123.4 0.3 39.9 33.3 36 35 A D E -C 24 0A 66 -12,-1.8 -12,-3.1 -2,-0.4 2,-0.2 -0.967 63.0 -87.5-158.8 160.3 -3.3 40.7 32.3 37 36 A K S S+ 0 0 127 -2,-0.3 -14,-0.1 -14,-0.3 -29,-0.0 -0.531 108.3 3.5 -65.0 143.1 -5.5 41.2 29.3 38 37 A N S S- 0 0 126 -2,-0.2 2,-0.4 -16,-0.1 -1,-0.2 0.850 72.7-177.9 43.9 100.1 -5.1 44.9 28.5 39 38 A I + 0 0 11 -3,-0.1 2,-0.3 -14,-0.1 -1,-0.1 -0.999 7.4 169.0-127.9 137.4 -2.7 46.9 30.6 40 39 A L + 0 0 133 -2,-0.4 -14,-0.0 -16,-0.1 -16,-0.0 -0.942 5.2 164.7-147.2 126.7 -2.1 50.6 30.3 41 40 A V - 0 0 35 -2,-0.3 3,-0.5 -37,-0.0 2,-0.1 -0.926 39.5 -95.3-138.2 153.7 -0.1 52.6 32.9 42 41 A P S S+ 0 0 97 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.447 97.8 17.1 -73.2 154.4 1.4 56.1 32.6 43 42 A E S S+ 0 0 170 1,-0.2 -39,-0.5 -2,-0.1 -40,-0.4 0.873 89.7 137.8 55.5 46.3 5.0 56.8 31.6 44 43 A A E -b 4 0A 24 -3,-0.5 2,-0.3 -41,-0.1 -39,-0.3 -0.936 55.5-126.6-116.1 145.4 5.7 53.4 30.1 45 44 A E E -b 5 0A 89 -41,-2.6 -39,-2.8 -2,-0.4 2,-0.5 -0.701 31.8-146.7 -77.4 147.4 7.5 52.5 27.0 46 45 A I E -b 6 0A 87 -2,-0.3 2,-0.6 -41,-0.2 -39,-0.2 -0.961 13.6-163.1-123.9 128.0 5.3 50.3 24.9 47 46 A I E -b 7 0A 5 -41,-3.0 -39,-2.6 -2,-0.5 2,-1.0 -0.948 18.9-140.3-101.8 128.0 6.4 47.5 22.7 48 47 A D E +b 8 0A 92 -2,-0.6 -39,-0.2 -41,-0.2 -41,-0.1 -0.770 26.7 172.2 -88.5 103.8 3.7 46.5 20.2 49 48 A A > + 0 0 0 -41,-3.0 3,-2.4 -2,-1.0 -38,-0.3 0.081 18.2 150.9 -99.0 24.6 3.9 42.7 20.1 50 49 A K T 3 S+ 0 0 173 1,-0.3 -40,-0.2 -42,-0.2 3,-0.1 -0.315 74.9 13.2 -60.4 128.1 0.8 42.2 17.9 51 50 A G T 3 S+ 0 0 62 -42,-0.6 2,-0.3 1,-0.3 -1,-0.3 0.532 110.5 108.0 81.3 6.1 1.2 39.0 15.9 52 51 A L < - 0 0 21 -3,-2.4 -41,-2.8 -43,-0.2 2,-0.5 -0.824 69.0-121.3-115.2 156.1 4.2 37.9 18.0 53 52 A I E -fG 11 322B 10 269,-2.8 269,-2.6 -2,-0.3 2,-0.5 -0.846 23.5-159.5 -93.1 128.9 4.8 35.3 20.5 54 53 A V E +fG 12 321B 0 -43,-2.5 -41,-2.6 -2,-0.5 267,-0.2 -0.955 27.5 145.1-111.3 122.8 6.0 36.5 23.9 55 54 A C E - G 0 320B 0 265,-2.7 265,-2.9 -2,-0.5 -41,-0.2 -0.859 52.3 -64.3-149.3 173.5 7.8 34.0 26.1 56 55 A P E - G 0 319B 1 0, 0.0 263,-0.3 0, 0.0 255,-0.1 -0.300 68.9 -86.9 -59.4 154.4 10.6 33.7 28.7 57 56 A G - 0 0 2 261,-1.8 252,-0.2 253,-0.3 31,-0.2 -0.363 52.4-106.8 -65.3 145.5 14.0 34.4 27.4 58 57 A F E -j 88 0C 0 29,-1.9 31,-2.5 -3,-0.1 32,-1.3 -0.298 25.3-147.0 -74.8 153.5 15.6 31.3 25.9 59 58 A I E -j 90 0C 0 237,-2.7 2,-0.6 29,-0.2 32,-0.2 -0.990 5.6-161.3-124.2 124.2 18.4 29.5 27.6 60 59 A D E -j 91 0C 1 30,-2.2 32,-2.3 -2,-0.4 3,-0.2 -0.952 6.7-176.2-112.1 109.7 21.2 27.7 25.5 61 60 A I E + 0 0 0 -2,-0.6 2,-0.2 193,-0.4 -1,-0.1 0.364 69.5 51.9 -94.9 9.4 23.0 25.2 27.6 62 61 A H E + 0 0 9 32,-0.0 195,-1.1 2,-0.0 196,-1.0 -0.640 66.3 141.5-144.6 85.4 25.7 24.1 25.1 63 62 A V E -jk 93 258C 0 29,-1.9 31,-2.3 194,-0.2 2,-0.7 -0.977 37.0-150.0-128.5 138.0 27.7 26.9 23.5 64 63 A H + 0 0 10 194,-2.5 29,-0.1 -2,-0.4 -2,-0.0 -0.923 15.4 177.5-102.4 109.8 31.5 27.1 22.6 65 64 A L - 0 0 3 -2,-0.7 14,-0.2 29,-0.3 -1,-0.1 0.566 31.1-140.1 -92.4 -9.3 32.5 30.7 22.8 66 65 A R > + 0 0 25 1,-0.1 4,-2.3 28,-0.1 8,-0.2 0.693 48.1 155.5 64.2 26.5 36.2 29.9 22.0 67 66 A D T 4 + 0 0 4 2,-0.2 2,-0.2 1,-0.1 -2,-0.1 -0.963 52.0 29.8-143.9 110.6 37.3 32.4 24.6 68 67 A P T 4 S+ 0 0 22 0, 0.0 30,-2.3 0, 0.0 -1,-0.1 0.430 131.5 16.7 -80.8 159.9 39.9 32.2 25.9 69 68 A G T 4 S+ 0 0 45 28,-0.2 -2,-0.2 -2,-0.2 3,-0.1 -0.091 121.6 38.7 122.1 -37.8 42.1 30.6 23.3 70 69 A Q >X + 0 0 72 -4,-2.3 3,-2.3 4,-0.2 4,-0.8 -0.301 62.0 151.7-137.1 51.7 40.6 30.8 19.8 71 70 A T T 34 + 0 0 58 1,-0.3 -4,-0.1 2,-0.2 -1,-0.1 0.638 63.5 70.7 -70.1 -10.3 39.1 34.2 19.8 72 71 A Y T 34 S+ 0 0 142 1,-0.2 -1,-0.3 -6,-0.1 3,-0.1 0.667 101.6 47.9 -72.4 -14.7 39.5 34.7 16.1 73 72 A K T <4 S- 0 0 29 -3,-2.3 265,-0.3 1,-0.5 2,-0.3 0.751 135.7 -32.1 -92.7 -33.7 36.7 32.1 15.7 74 73 A E < - 0 0 0 -4,-0.8 -1,-0.5 -8,-0.2 2,-0.3 -0.862 60.6-162.4-175.1 155.0 34.3 33.6 18.2 75 74 A D > - 0 0 25 -2,-0.3 4,-2.8 -3,-0.1 5,-0.3 -0.876 42.4 -91.5-141.2 177.3 34.6 35.5 21.4 76 75 A I H > S+ 0 0 1 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.910 124.4 49.2 -61.6 -39.1 32.4 36.3 24.3 77 76 A E H > S+ 0 0 77 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.964 115.6 39.7 -62.4 -54.8 31.2 39.5 22.6 78 77 A S H > S+ 0 0 10 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.907 116.6 50.3 -68.2 -35.7 30.4 38.1 19.3 79 78 A G H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.872 109.9 52.5 -65.5 -37.8 28.8 34.9 20.8 80 79 A S H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.3 5,-0.2 0.873 109.2 48.8 -65.8 -37.1 26.7 37.2 23.1 81 80 A R H X S+ 0 0 120 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.916 111.9 48.6 -69.0 -44.5 25.5 39.1 20.1 82 81 A C H X S+ 0 0 1 -4,-2.5 4,-1.3 254,-0.3 -2,-0.2 0.924 110.9 53.6 -56.5 -40.7 24.6 35.9 18.2 83 82 A A H ><>S+ 0 0 0 -4,-2.4 5,-2.7 1,-0.2 3,-0.6 0.945 110.1 42.5 -66.5 -46.7 22.9 34.7 21.3 84 83 A V H ><5S+ 0 0 4 -4,-2.4 3,-1.5 1,-0.3 -1,-0.2 0.893 111.3 56.2 -72.8 -29.2 20.6 37.7 21.8 85 84 A A H 3<5S+ 0 0 9 -4,-2.2 268,-0.4 1,-0.3 -1,-0.3 0.792 108.2 49.9 -67.3 -23.2 19.8 37.9 18.1 86 85 A G T <<5S- 0 0 2 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.351 126.2-102.1 -92.1 -1.4 18.7 34.2 18.5 87 86 A G T < 5S+ 0 0 0 -3,-1.5 -29,-1.9 1,-0.3 2,-0.4 0.459 75.1 139.8 98.0 1.9 16.4 35.1 21.4 88 87 A F E < +j 58 0C 2 -5,-2.7 -1,-0.3 -6,-0.2 -29,-0.2 -0.694 25.3 173.4 -89.4 131.2 18.8 33.7 24.2 89 88 A T E S+ 0 0 2 -31,-2.5 32,-2.5 -2,-0.4 2,-0.4 0.460 75.2 37.9-106.0 -15.3 19.1 35.7 27.4 90 89 A T E -jl 59 121C 0 -32,-1.3 -30,-2.2 30,-0.2 2,-0.3 -0.987 66.0-179.1-138.6 128.7 21.2 33.1 29.1 91 90 A I E -jl 60 122C 0 30,-2.8 32,-3.0 -2,-0.4 2,-0.5 -0.958 17.8-145.0-129.1 149.2 23.9 30.9 27.6 92 91 A V E - 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